AI Scientist: MnFe4(CoB2)2 SG #38 (score 0.731)

Hypothesis

A ternary Fe-Mn-B alloy with flexible crystal structures beyond body-centered tetragonal or orthorhombic, allowing for alternative symmetries and atomic arrangements where boron occupies interstitial or substitutional sites, can achieve high Curie temperature (>500 K), magnetic density >0.1 μB/atom, moderate complexity (≤20 atoms/unit cell), and improved thermodynamic and dynamic stability (e_hull ≤ 0.15 eV/atom and dynamic stability confirmed), while maintaining enhanced magnetic anisotropy energy suitable for permanent magnet applications.

Structure

Predicted properties

Summary

The material MnFe4(CoB2)2 demonstrates promising magnetic properties with a Curie temperature above 500 K and magnetic density above 0.1, confirming its potential as a high-performance magnetic material. Its low cost and dynamic stability are additional advantages. The slight excess in energy above hull indicates that minor compositional or structural tuning might be needed to improve thermodynamic stability. This suggests that the compound is close to being stable and could be optimized further.

Phase diagram

System Evolution

**1. Initial Material Generation**

Generated 2 initial material candidates using AI-driven hypothesis generation. Started with 1 from-scratch generations.

*Reasoning:* System begins with broad exploration to establish baseline materials and understand the chemical space, building up a database of candidates for future mutation operations.

**2. Performance Optimization Convergence**

Achieved 23.2% improvement from initial score (0.593) to final best (0.731). Best material discovered at iteration 1.

*Reasoning:* The evolutionary process successfully optimized target properties through iterative refinement, with the AI learning to generate progressively better materials by leveraging successful mutation patterns and chemical insights.

**3. Chemical Space Diversification**

Explored 4 different elements across 2 unique compositions, systematically mapping the rare-earth-free magnetic material space.

*Reasoning:* Comprehensive exploration of chemical diversity ensures the discovery process doesn't get trapped in local optima and identifies the most promising regions of chemical space for permanent magnet applications.

Iterations